MMsINC Database Search


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MMsINC code: MMs02295520

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₆

SMILES:

ClCCN(CCCl)c1ncnc2n(cnc12)-c1cc(N)c(cc1)C

InChI:

InChI=1/C16H18Cl2N6/c1-11-2-3-12(8-13(11)19)24-10-22-14-15(20-9-21-16(14)24)23(6-4-17)7-5-18/h2-3,8-10H,4-7,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.866 kcal/mol

Physical Properties
Molecular Weight: 365.268 g/mol	logS: -4.84039	SlogP: 2.99012	Reactive groups: 1

Topological Properties
Globularity: 0.0644471	Sterimol/B1: 3.39348	Sterimol/B2: 4.17157	Sterimol/B3: 4.46489
Sterimol/B4: 5.94935	Sterimol/L: 16.9364

Surface and Volume Properties
Accessible surface: 610.747	Positive charged surface: 363.5	Negative charged surface: 247.248	Volume: 327.375
Hydrophobic surface: 349.292	Hydrophilic surface: 261.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.